MMsINC Database Search


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MMsINC code: MMs03176001

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

O=C1C(C)(C(C)C(=O)C(C)=C1C)c1ccccc1

InChI:

InChI=1/C16H18O2/c1-10-11(2)15(18)16(4,12(3)14(10)17)13-8-6-5-7-9-13/h5-9,12H,1-4H3/t12-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.346 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -2.93119	SlogP: 3.0686	Reactive groups: 1

Topological Properties
Globularity: 0.443065	Sterimol/B1: 2.45102	Sterimol/B2: 3.4281	Sterimol/B3: 5.04103
Sterimol/B4: 6.72034	Sterimol/L: 11.0028

Surface and Volume Properties
Accessible surface: 447.978	Positive charged surface: 256.18	Negative charged surface: 191.798	Volume: 250.625
Hydrophobic surface: 367.836	Hydrophilic surface: 80.142

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.